data_XCH # _chem_comp.id XCH _chem_comp.name Droxinostat _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H14 Cl N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4-(4-chloro-2-methylphenoxy)-N-hydroxybutanamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-09 _chem_comp.pdbx_modified_date 2020-06-17 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 243.687 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XCH _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5BWZ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal XCH CL1 CL1 CL 0 0 N N N -20.298 12.119 -18.035 -5.692 0.901 0.001 CL1 XCH 1 XCH C8 C1 C 0 1 Y N N -19.611 10.492 -17.756 -4.026 0.411 0.001 C8 XCH 2 XCH C9 C2 C 0 1 Y N N -18.906 9.882 -18.783 -3.702 -0.934 0.000 C9 XCH 3 XCH C10 C3 C 0 1 Y N N -18.369 8.626 -18.572 -2.378 -1.326 -0.000 C10 XCH 4 XCH C11 C4 C 0 1 N N N -17.599 7.928 -19.655 -2.025 -2.792 -0.001 C11 XCH 5 XCH C5 C5 C 0 1 Y N N -18.551 8.000 -17.360 -1.372 -0.370 -0.000 C5 XCH 6 XCH C6 C6 C 0 1 Y N N -19.257 8.601 -16.325 -1.699 0.978 0.000 C6 XCH 7 XCH C7 C7 C 0 1 Y N N -19.792 9.863 -16.530 -3.025 1.366 -0.004 C7 XCH 8 XCH O3 O1 O 0 1 N N N -18.012 6.765 -17.193 -0.068 -0.754 -0.000 O3 XCH 9 XCH C4 C8 C 0 1 N N N -18.823 5.741 -16.654 0.914 0.284 -0.000 C4 XCH 10 XCH C3 C9 C 0 1 N N N -18.236 4.463 -17.221 2.312 -0.336 0.000 C3 XCH 11 XCH C2 C10 C 0 1 N N N -19.282 3.383 -17.144 3.364 0.775 0.000 C2 XCH 12 XCH C1 C11 C 0 1 N N N -18.653 2.016 -17.214 4.741 0.164 0.000 C1 XCH 13 XCH O1 O2 O 0 1 N N N -18.298 1.478 -18.264 4.869 -1.042 0.000 O1 XCH 14 XCH N1 N1 N 0 1 N N N -18.546 1.425 -16.052 5.830 0.957 0.000 N1 XCH 15 XCH O2 O3 O 0 1 N N N -18.045 0.146 -16.086 7.125 0.383 0.000 O2 XCH 16 XCH H1 H1 H 0 1 N N N -18.779 10.381 -19.733 -4.485 -1.678 0.000 H1 XCH 17 XCH H2 H2 H 0 1 N N N -16.533 8.186 -19.572 -1.940 -3.144 -1.029 H2 XCH 18 XCH H3 H3 H 0 1 N N N -17.722 6.840 -19.550 -1.074 -2.937 0.513 H3 XCH 19 XCH H4 H4 H 0 1 N N N -17.978 8.246 -20.637 -2.805 -3.353 0.513 H4 XCH 20 XCH H5 H5 H 0 1 N N N -19.386 8.095 -15.380 -0.918 1.723 0.000 H5 XCH 21 XCH H6 H6 H 0 1 N N N -20.345 10.354 -15.743 -3.280 2.415 -0.008 H6 XCH 22 XCH H7 H7 H 0 1 N N N -19.869 5.864 -16.972 0.790 0.901 -0.890 H7 XCH 23 XCH H8 H8 H 0 1 N N N -18.771 5.740 -15.555 0.790 0.901 0.890 H8 XCH 24 XCH H9 H9 H 0 1 N N N -17.354 4.168 -16.635 2.436 -0.953 0.890 H9 XCH 25 XCH H10 H10 H 0 1 N N N -17.943 4.622 -18.269 2.436 -0.954 -0.890 H10 XCH 26 XCH H11 H11 H 0 1 N N N -19.829 3.479 -16.194 3.240 1.392 -0.890 H11 XCH 27 XCH H12 H12 H 0 1 N N N -19.982 3.500 -17.984 3.240 1.392 0.890 H12 XCH 28 XCH H13 H13 H 0 1 N N N -18.811 1.873 -15.198 5.728 1.922 0.000 H13 XCH 29 XCH H14 H14 H 0 1 N N N -17.844 -0.092 -16.983 7.843 1.031 0.000 H14 XCH 30 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal XCH C11 C10 SING N N 1 XCH C9 C10 DOUB Y N 2 XCH C9 C8 SING Y N 3 XCH C10 C5 SING Y N 4 XCH O1 C1 DOUB N N 5 XCH CL1 C8 SING N N 6 XCH C8 C7 DOUB Y N 7 XCH C5 O3 SING N N 8 XCH C5 C6 DOUB Y N 9 XCH C3 C2 SING N N 10 XCH C3 C4 SING N N 11 XCH C1 C2 SING N N 12 XCH C1 N1 SING N N 13 XCH O3 C4 SING N N 14 XCH C7 C6 SING Y N 15 XCH O2 N1 SING N N 16 XCH C9 H1 SING N N 17 XCH C11 H2 SING N N 18 XCH C11 H3 SING N N 19 XCH C11 H4 SING N N 20 XCH C6 H5 SING N N 21 XCH C7 H6 SING N N 22 XCH C4 H7 SING N N 23 XCH C4 H8 SING N N 24 XCH C3 H9 SING N N 25 XCH C3 H10 SING N N 26 XCH C2 H11 SING N N 27 XCH C2 H12 SING N N 28 XCH N1 H13 SING N N 29 XCH O2 H14 SING N N 30 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor XCH SMILES ACDLabs 12.01 "Clc1ccc(c(c1)C)OCCCC(NO)=O" XCH InChI InChI 1.03 "InChI=1S/C11H14ClNO3/c1-8-7-9(12)4-5-10(8)16-6-2-3-11(14)13-15/h4-5,7,15H,2-3,6H2,1H3,(H,13,14)" XCH InChIKey InChI 1.03 JHSXDAWGLCZYSM-UHFFFAOYSA-N XCH SMILES_CANONICAL CACTVS 3.385 "Cc1cc(Cl)ccc1OCCCC(=O)NO" XCH SMILES CACTVS 3.385 "Cc1cc(Cl)ccc1OCCCC(=O)NO" XCH SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc(ccc1OCCCC(=O)NO)Cl" XCH SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc(ccc1OCCCC(=O)NO)Cl" # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier XCH "SYSTEMATIC NAME" ACDLabs 12.01 "4-(4-chloro-2-methylphenoxy)-N-hydroxybutanamide" XCH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-(4-chloranyl-2-methyl-phenoxy)-N-oxidanyl-butanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XCH "Create component" 2015-06-09 RCSB XCH "Initial release" 2016-06-08 RCSB XCH "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id XCH _pdbx_chem_comp_synonyms.name "4-(4-chloro-2-methylphenoxy)-N-hydroxybutanamide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##